ACCESSION: MSBNK-Athens_Univ-AU265006
RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2650

CH$NAME: Metazachlor BH 479-11
CH$NAME: Metazachlor metabolite M11
CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₉N₃O₂S
CH$EXACT_MASS: 305.1197978
CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O
CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3
CH$LINK: PUBCHEM CID:51071993
CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26470876

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.540 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 306.1272
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-17b04d493d2b65dd4de7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0101 C2H5S+ 1 61.0106 -9.03
  62.9893 CH3OS+ 1 62.9899 -9.98
  77.0052 C2H5OS+ 2 77.0056 -4.83
  105.0016 C3H5O2S+ 2 105.0005 11.11
  106.0047 C2[13]CH5O2S+ 1 106.0044 3.02
  106.9976 C3H5O2[34]S+ 1 106.9968 7.21
  132.0796 CH14N3O2S+ 3 132.0801 -3.83
  133.088 CH15N3O2S+ 2 133.0879 0.33
  134.0961 C9H12N+ 2 134.0964 -2.33
  135.0991 C8[13]CH12N+ 1 135.1003 -9.08
  146.0957 C2H16N3O2S+ 3 146.0958 -0.45
  175.0983 C11H13NO+ 2 175.0992 -4.72
  238.0892 C12H16NO2S+ 2 238.0896 -1.77
  239.0925 C11[13]CH16NO2S+ 1 239.0935 -4.34
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.0101 66992 52
  62.9893 57492 45
  77.0052 36484 28
  105.0016 594928 467
  106.0047 16116 12
  106.9976 13988 10
  132.0796 8284 6
  133.088 13812 10
  134.0961 1272568 999
  135.0991 146256 114
  146.0957 6780 5
  175.0983 39200 30
  238.0892 82228 64
  239.0925 12564 9
//